REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dea_1_A DATA FIRST_RESID 32 DATA SEQUENCE SSTRNELETG SSSAcPKVIY IFARASTEPG NMGISAGPIV ADALERIYGA DATA SEQUENCE NDVWVQGVGG PYLADLASNF LPDGTSSAAI NEARRLFTLA NTKcPNAAIV DATA SEQUENCE SGGYSQGTAV MAGSISGLST TIKNQIKGVV LFGYTKNLQN LGRIPNFETS DATA SEQUENCE KTEVYcDIAD AVcYGXXXXX XXXFLYQTDA AVAAPRFLQA RIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 32 S HA 0.000 nan 4.470 nan 0.000 0.327 32 S C 0.000 174.596 174.600 -0.008 0.000 1.055 32 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 32 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 33 S N 1.682 117.377 115.700 -0.008 0.000 2.423 33 S HA 0.178 4.640 4.470 -0.015 0.000 0.231 33 S C 0.410 175.017 174.600 0.011 0.000 1.014 33 S CA 1.478 59.678 58.200 -0.000 0.000 0.965 33 S CB -0.094 63.103 63.200 -0.006 0.000 0.785 33 S HN 0.779 nan 8.310 nan 0.000 0.495 34 T N 2.929 117.486 114.554 0.004 0.000 2.812 34 T HA 0.544 4.885 4.350 -0.015 0.000 0.282 34 T C -0.654 174.047 174.700 0.002 0.000 0.990 34 T CA -0.703 61.399 62.100 0.004 0.000 0.960 34 T CB 1.251 70.115 68.868 -0.007 0.000 0.948 34 T HN -0.072 nan 8.240 nan 0.000 0.438 35 R N 2.877 123.380 120.500 0.004 0.000 2.533 35 R HA 0.419 4.750 4.340 -0.015 0.000 0.288 35 R C -0.627 175.662 176.300 -0.019 0.000 1.039 35 R CA -0.683 55.417 56.100 -0.000 0.000 0.909 35 R CB 1.413 31.729 30.300 0.026 0.000 1.195 35 R HN 0.517 nan 8.270 nan 0.000 0.438 36 N N 1.447 120.119 118.700 -0.047 0.000 2.451 36 N HA 0.070 4.801 4.740 -0.015 0.000 0.271 36 N C 0.129 175.557 175.510 -0.138 0.000 1.410 36 N CA -0.001 53.003 53.050 -0.076 0.000 0.884 36 N CB 1.042 39.483 38.487 -0.075 0.000 1.332 36 N HN 0.548 nan 8.380 nan 0.000 0.498 37 E N 0.236 120.352 120.200 -0.139 0.000 2.204 37 E HA -0.134 4.208 4.350 -0.015 0.000 0.195 37 E C 1.751 178.029 176.600 -0.536 0.000 0.990 37 E CA 0.750 56.960 56.400 -0.317 0.000 0.821 37 E CB 0.307 29.887 29.700 -0.199 0.000 0.750 37 E HN 0.184 nan 8.360 nan 0.000 0.477 38 L N 1.458 122.565 121.223 -0.194 0.000 2.023 38 L HA -0.148 4.183 4.340 -0.015 0.000 0.205 38 L C 1.967 178.730 176.870 -0.179 0.000 1.073 38 L CA 1.730 56.518 54.840 -0.087 0.000 0.745 38 L CB -0.216 41.911 42.059 0.113 0.000 0.900 38 L HN -0.018 nan 8.230 nan 0.000 0.435 39 E N -1.220 118.897 120.200 -0.138 0.000 2.130 39 E HA -0.242 4.099 4.350 -0.015 0.000 0.196 39 E C 1.858 178.362 176.600 -0.160 0.000 0.998 39 E CA 1.853 58.185 56.400 -0.113 0.000 0.806 39 E CB -0.461 29.185 29.700 -0.089 0.000 0.738 39 E HN 0.483 nan 8.360 nan 0.000 0.459 40 T N 0.135 114.542 114.554 -0.245 0.000 3.044 40 T HA 0.141 4.482 4.350 -0.015 0.000 0.250 40 T C 0.602 175.080 174.700 -0.370 0.000 1.081 40 T CA 0.365 62.316 62.100 -0.248 0.000 1.040 40 T CB 0.217 68.951 68.868 -0.223 0.000 0.962 40 T HN 0.195 nan 8.240 nan 0.000 0.506 41 G N 1.154 109.563 108.800 -0.651 0.000 2.483 41 G HA2 0.408 4.359 3.960 -0.015 0.000 0.248 41 G HA3 0.408 4.359 3.960 -0.015 0.000 0.248 41 G C -0.300 174.388 174.900 -0.353 0.000 1.248 41 G CA -0.311 44.154 45.100 -1.059 0.000 0.838 41 G HN 0.305 nan 8.290 nan 0.000 0.566 42 S N -0.605 115.068 115.700 -0.045 0.000 2.475 42 S HA 0.371 4.832 4.470 -0.015 0.000 0.298 42 S C 1.474 176.273 174.600 0.331 0.000 1.119 42 S CA 0.171 58.454 58.200 0.137 0.000 1.085 42 S CB 1.562 64.813 63.200 0.086 0.000 1.028 42 S HN 1.104 nan 8.310 nan 0.000 0.489 43 S N 2.824 118.659 115.700 0.225 0.000 2.603 43 S HA -0.070 4.391 4.470 -0.015 0.000 0.229 43 S C 1.632 176.305 174.600 0.121 0.000 0.972 43 S CA 0.822 59.133 58.200 0.186 0.000 0.935 43 S CB -0.717 62.555 63.200 0.121 0.000 0.769 43 S HN 0.980 nan 8.310 nan 0.000 0.536 44 S N 0.689 116.460 115.700 0.118 0.000 2.522 44 S HA 0.423 4.884 4.470 -0.015 0.000 0.227 44 S C 1.014 175.672 174.600 0.096 0.000 0.986 44 S CA 0.138 58.389 58.200 0.085 0.000 0.929 44 S CB -0.192 63.050 63.200 0.070 0.000 0.769 44 S HN 0.837 nan 8.310 nan 0.000 0.529 45 A N 0.408 123.325 122.820 0.162 0.000 2.959 45 A HA 0.528 4.839 4.320 -0.015 0.000 0.280 45 A C 0.126 177.775 177.584 0.109 0.000 0.953 45 A CA -0.615 51.524 52.037 0.170 0.000 1.047 45 A CB -0.720 18.428 19.000 0.248 0.000 1.147 45 A HN 0.462 nan 8.150 nan 0.000 0.489 46 c N 3.077 121.633 118.600 -0.073 0.000 2.634 46 c HA 0.358 4.919 4.570 -0.015 0.000 0.418 46 c C -1.006 172.805 174.090 -0.465 0.000 1.373 46 c CA -0.254 55.837 56.329 -0.397 0.000 1.756 46 c CB -0.274 42.090 42.510 -0.244 0.000 2.589 46 c HN 0.654 nan 8.230 nan 0.000 0.602 47 P HA 0.254 nan 4.420 nan 0.000 0.284 47 P C 0.349 177.429 177.300 -0.367 0.000 1.292 47 P CA -0.375 62.397 63.100 -0.547 0.000 0.800 47 P CB 0.834 32.061 31.700 -0.789 0.000 1.188 48 K N -0.989 119.258 120.400 -0.254 0.000 2.103 48 K HA 0.096 4.407 4.320 -0.015 0.000 0.204 48 K C 0.202 176.638 176.600 -0.274 0.000 1.052 48 K CA 1.067 57.215 56.287 -0.232 0.000 0.945 48 K CB -0.036 32.335 32.500 -0.215 0.000 0.722 48 K HN 0.224 nan 8.250 nan 0.000 0.443 49 V N 1.680 121.431 119.914 -0.271 0.000 2.709 49 V HA 0.356 4.467 4.120 -0.015 0.000 0.308 49 V C -0.648 175.386 176.094 -0.101 0.000 1.062 49 V CA -0.752 61.425 62.300 -0.206 0.000 0.901 49 V CB 2.188 33.843 31.823 -0.281 0.000 1.003 49 V HN 0.032 nan 8.190 nan 0.000 0.425 50 I N 4.569 125.134 120.570 -0.009 0.000 2.389 50 I HA 0.391 4.552 4.170 -0.015 0.000 0.288 50 I C -1.397 174.844 176.117 0.206 0.000 0.999 50 I CA -0.715 60.651 61.300 0.109 0.000 1.129 50 I CB 1.527 39.584 38.000 0.095 0.000 1.288 50 I HN 0.662 nan 8.210 nan 0.000 0.444 51 Y N 8.405 128.769 120.300 0.107 0.000 2.334 51 Y HA 0.630 5.171 4.550 -0.015 0.000 0.336 51 Y C -0.959 175.006 175.900 0.109 0.000 0.960 51 Y CA -1.147 57.024 58.100 0.119 0.000 1.164 51 Y CB 0.883 39.422 38.460 0.132 0.000 1.155 51 Y HN 0.366 nan 8.280 nan 0.000 0.478 52 I N 8.099 128.502 120.570 -0.278 0.000 2.362 52 I HA 0.306 4.467 4.170 -0.015 0.000 0.289 52 I C -1.241 174.657 176.117 -0.365 0.000 0.994 52 I CA -0.649 60.422 61.300 -0.382 0.000 1.158 52 I CB 1.148 38.851 38.000 -0.495 0.000 1.315 52 I HN 0.564 nan 8.210 nan 0.000 0.451 53 F N 6.272 125.929 119.950 -0.488 0.000 2.507 53 F HA 0.781 5.298 4.527 -0.016 0.000 0.325 53 F C -0.384 175.373 175.800 -0.072 0.000 1.116 53 F CA -0.588 57.253 58.000 -0.265 0.000 0.930 53 F CB 1.439 40.265 39.000 -0.290 0.000 1.146 53 F HN 0.442 nan 8.300 nan 0.000 0.447 54 A N 7.343 129.710 122.820 -0.756 0.000 2.271 54 A HA 0.611 4.922 4.320 -0.015 0.000 0.317 54 A C -0.319 176.835 177.584 -0.715 0.000 1.245 54 A CA -0.866 50.881 52.037 -0.482 0.000 0.857 54 A CB 0.532 19.302 19.000 -0.382 0.000 1.175 54 A HN 0.920 nan 8.150 nan 0.000 0.512 55 R N 2.188 122.635 120.500 -0.089 0.000 2.580 55 R HA 0.701 5.032 4.340 -0.015 0.000 0.267 55 R C 0.263 176.661 176.300 0.163 0.000 1.125 55 R CA 0.034 56.227 56.100 0.154 0.000 1.188 55 R CB 0.566 31.043 30.300 0.295 0.000 1.155 55 R HN 0.634 nan 8.270 nan 0.000 0.586 56 A N 1.273 124.194 122.820 0.167 0.000 2.366 56 A HA 0.230 4.541 4.320 -0.015 0.000 0.249 56 A C -0.131 177.445 177.584 -0.013 0.000 1.084 56 A CA -0.464 51.541 52.037 -0.053 0.000 0.794 56 A CB 0.255 19.038 19.000 -0.361 0.000 1.034 56 A HN 0.775 nan 8.150 nan 0.000 0.491 57 S N 0.582 116.263 115.700 -0.031 0.000 2.593 57 S HA 0.290 4.751 4.470 -0.015 0.000 0.300 57 S C 1.170 175.753 174.600 -0.028 0.000 1.267 57 S CA 0.990 59.179 58.200 -0.018 0.000 1.065 57 S CB 0.247 63.447 63.200 0.000 0.000 0.807 57 S HN 1.088 nan 8.310 nan 0.000 0.499 58 T N 0.924 115.450 114.554 -0.047 0.000 7.990 58 T HA -0.184 4.157 4.350 -0.015 0.000 0.305 58 T C 0.156 174.840 174.700 -0.028 0.000 2.080 58 T CA 1.397 63.478 62.100 -0.031 0.000 3.423 58 T CB -1.165 67.701 68.868 -0.004 0.000 1.630 58 T HN 0.788 nan 8.240 nan 0.000 0.911 59 E N 3.042 123.232 120.200 -0.017 0.000 2.452 59 E HA 0.160 4.501 4.350 -0.015 0.000 0.261 59 E C -2.140 174.449 176.600 -0.018 0.000 0.987 59 E CA -0.936 55.468 56.400 0.008 0.000 0.926 59 E CB 0.445 30.187 29.700 0.070 0.000 0.934 59 E HN 0.372 nan 8.360 nan 0.000 0.452 60 P HA 0.066 nan 4.420 nan 0.000 0.272 60 P C 0.495 177.790 177.300 -0.009 0.000 1.230 60 P CA 0.162 63.251 63.100 -0.018 0.000 0.788 60 P CB 0.695 32.387 31.700 -0.014 0.000 0.949 61 G N 2.292 111.081 108.800 -0.019 0.000 2.562 61 G HA2 -0.278 3.673 3.960 -0.015 0.000 0.250 61 G HA3 -0.278 3.673 3.960 -0.015 0.000 0.250 61 G C 0.428 175.324 174.900 -0.007 0.000 1.269 61 G CA 0.467 45.562 45.100 -0.009 0.000 0.919 61 G HN 0.762 nan 8.290 nan 0.000 0.574 62 N N -1.068 117.646 118.700 0.023 0.000 2.184 62 N HA 0.238 4.969 4.740 -0.015 0.000 0.206 62 N C 1.579 177.176 175.510 0.145 0.000 1.151 62 N CA 1.117 54.200 53.050 0.054 0.000 0.878 62 N CB 0.363 38.872 38.487 0.037 0.000 1.014 62 N HN 0.428 nan 8.380 nan 0.000 0.512 63 M N -0.409 119.280 119.600 0.147 0.000 2.449 63 M HA 0.324 4.796 4.480 -0.015 0.000 0.262 63 M C 0.941 177.381 176.300 0.233 0.000 1.152 63 M CA 0.645 56.081 55.300 0.226 0.000 1.104 63 M CB -0.269 32.375 32.600 0.073 0.000 1.416 63 M HN 0.272 nan 8.290 nan 0.000 0.519 64 G N 2.628 111.514 108.800 0.143 0.000 2.598 64 G HA2 -0.272 3.680 3.960 -0.015 0.000 0.244 64 G HA3 -0.272 3.680 3.960 -0.015 0.000 0.244 64 G C 0.246 175.155 174.900 0.016 0.000 1.302 64 G CA 0.083 45.246 45.100 0.105 0.000 0.903 64 G HN 0.597 nan 8.290 nan 0.000 0.575 65 I N -2.771 117.784 120.570 -0.025 0.000 4.310 65 I HA 0.505 4.666 4.170 -0.015 0.000 0.328 65 I C 1.084 177.072 176.117 -0.214 0.000 1.406 65 I CA 0.814 62.056 61.300 -0.095 0.000 1.174 65 I CB 0.508 38.466 38.000 -0.070 0.000 1.279 65 I HN 0.806 nan 8.210 nan 0.000 0.471 66 S N 1.156 116.676 115.700 -0.301 0.000 3.657 66 S HA 0.581 5.042 4.470 -0.015 0.000 0.183 66 S C 1.885 176.147 174.600 -0.562 0.000 0.995 66 S CA 0.347 58.141 58.200 -0.677 0.000 1.333 66 S CB -0.389 62.030 63.200 -1.302 0.000 1.197 66 S HN 0.176 nan 8.310 nan 0.000 0.856 67 A N 1.752 124.229 122.820 -0.570 0.000 1.927 67 A HA 0.087 4.398 4.320 -0.015 0.000 0.220 67 A C 2.197 179.471 177.584 -0.516 0.000 1.185 67 A CA 2.378 54.147 52.037 -0.448 0.000 0.639 67 A CB -1.998 16.721 19.000 -0.469 0.000 0.820 67 A HN 0.894 nan 8.150 nan 0.000 0.451 68 G N -0.047 108.224 108.800 -0.883 0.000 2.552 68 G HA2 -0.168 3.783 3.960 -0.015 0.000 0.216 68 G HA3 -0.168 3.783 3.960 -0.015 0.000 0.216 68 G C -0.226 174.374 174.900 -0.500 0.000 1.240 68 G CA 1.312 45.513 45.100 -1.498 0.000 0.796 68 G HN 0.491 nan 8.290 nan 0.000 0.568 69 P HA -0.052 nan 4.420 nan 0.000 0.217 69 P C 1.898 179.128 177.300 -0.117 0.000 1.148 69 P CA 0.819 63.839 63.100 -0.133 0.000 0.828 69 P CB -0.069 31.560 31.700 -0.119 0.000 0.783 70 I N -1.420 119.052 120.570 -0.164 0.000 2.179 70 I HA -0.196 3.965 4.170 -0.015 0.000 0.242 70 I C 2.120 178.171 176.117 -0.110 0.000 1.088 70 I CA 1.348 62.573 61.300 -0.125 0.000 1.357 70 I CB -0.700 37.221 38.000 -0.133 0.000 1.051 70 I HN -0.166 nan 8.210 nan 0.000 0.409 71 V N 0.968 120.805 119.914 -0.129 0.000 2.453 71 V HA -0.222 3.889 4.120 -0.015 0.000 0.247 71 V C 2.717 178.648 176.094 -0.273 0.000 1.048 71 V CA 1.715 63.920 62.300 -0.157 0.000 1.049 71 V CB -0.960 30.818 31.823 -0.076 0.000 0.672 71 V HN 0.464 nan 8.190 nan 0.000 0.457 72 A N 0.279 123.019 122.820 -0.134 0.000 1.883 72 A HA -0.278 4.034 4.320 -0.015 0.000 0.217 72 A C 2.003 179.579 177.584 -0.013 0.000 1.186 72 A CA 2.250 54.290 52.037 0.005 0.000 0.624 72 A CB -0.666 18.450 19.000 0.194 0.000 0.822 72 A HN 0.530 nan 8.150 nan 0.000 0.444 73 D N -0.096 120.290 120.400 -0.024 0.000 2.117 73 D HA -0.016 4.615 4.640 -0.015 0.000 0.198 73 D C 2.270 178.553 176.300 -0.028 0.000 0.982 73 D CA 1.520 55.510 54.000 -0.017 0.000 0.828 73 D CB -0.543 40.242 40.800 -0.026 0.000 0.967 73 D HN 0.418 nan 8.370 nan 0.000 0.464 74 A N 0.794 123.585 122.820 -0.049 0.000 1.883 74 A HA -0.148 4.163 4.320 -0.015 0.000 0.217 74 A C 2.402 179.963 177.584 -0.038 0.000 1.186 74 A CA 1.072 53.081 52.037 -0.046 0.000 0.624 74 A CB -0.862 18.112 19.000 -0.045 0.000 0.822 74 A HN 0.209 nan 8.150 nan 0.000 0.444 75 L N -0.649 120.553 121.223 -0.035 0.000 2.046 75 L HA -0.214 4.118 4.340 -0.015 0.000 0.208 75 L C 2.610 179.549 176.870 0.115 0.000 1.077 75 L CA 1.700 56.579 54.840 0.065 0.000 0.747 75 L CB -0.693 41.377 42.059 0.019 0.000 0.896 75 L HN 0.465 nan 8.230 nan 0.000 0.432 76 E N -0.055 120.188 120.200 0.071 0.000 2.153 76 E HA -0.215 4.127 4.350 -0.015 0.000 0.194 76 E C 2.341 178.958 176.600 0.028 0.000 0.988 76 E CA 0.850 57.297 56.400 0.078 0.000 0.811 76 E CB -0.084 29.659 29.700 0.073 0.000 0.746 76 E HN 0.429 nan 8.360 nan 0.000 0.466 77 R N 0.376 120.869 120.500 -0.012 0.000 2.096 77 R HA -0.095 4.236 4.340 -0.015 0.000 0.235 77 R C 2.362 178.599 176.300 -0.105 0.000 1.127 77 R CA 1.078 57.151 56.100 -0.045 0.000 0.968 77 R CB -0.174 30.098 30.300 -0.048 0.000 0.861 77 R HN 0.196 nan 8.270 nan 0.000 0.440 78 I N -1.280 119.177 120.570 -0.189 0.000 2.286 78 I HA -0.223 3.938 4.170 -0.015 0.000 0.245 78 I C 1.293 177.074 176.117 -0.560 0.000 1.104 78 I CA 1.338 62.377 61.300 -0.435 0.000 1.397 78 I CB 0.012 37.614 38.000 -0.663 0.000 1.072 78 I HN 0.155 nan 8.210 nan 0.000 0.417 79 Y N 0.286 120.583 120.300 -0.005 0.000 2.498 79 Y HA 0.433 4.973 4.550 -0.018 0.000 0.259 79 Y C 1.038 176.939 175.900 0.002 0.000 1.086 79 Y CA 0.201 58.299 58.100 -0.004 0.000 1.287 79 Y CB 0.779 39.235 38.460 -0.007 0.000 1.146 79 Y HN 0.103 nan 8.280 nan 0.000 0.523 80 G N 0.209 109.075 108.800 0.110 0.000 3.226 80 G HA2 0.106 4.057 3.960 -0.015 0.000 0.685 80 G HA3 0.106 4.057 3.960 -0.015 0.000 0.685 80 G C 0.485 175.450 174.900 0.108 0.000 1.207 80 G CA -0.545 44.608 45.100 0.089 0.000 0.877 80 G HN 0.374 nan 8.290 nan 0.000 0.585 81 A N 1.979 124.851 122.820 0.087 0.000 1.948 81 A HA -0.130 4.181 4.320 -0.015 0.000 0.220 81 A C 2.227 179.888 177.584 0.129 0.000 1.177 81 A CA 2.291 54.388 52.037 0.100 0.000 0.636 81 A CB -0.284 18.761 19.000 0.075 0.000 0.815 81 A HN 0.769 nan 8.150 nan 0.000 0.449 82 N N -0.152 118.616 118.700 0.113 0.000 2.396 82 N HA -0.078 4.653 4.740 -0.015 0.000 0.180 82 N C 0.278 175.864 175.510 0.126 0.000 1.028 82 N CA 1.077 54.206 53.050 0.132 0.000 0.893 82 N CB -0.127 38.418 38.487 0.098 0.000 0.967 82 N HN 0.384 nan 8.380 nan 0.000 0.440 83 D N 0.153 120.608 120.400 0.092 0.000 2.402 83 D HA 0.144 4.775 4.640 -0.015 0.000 0.216 83 D C -0.606 175.695 176.300 0.001 0.000 1.128 83 D CA 0.136 54.150 54.000 0.023 0.000 0.833 83 D CB 0.938 41.769 40.800 0.051 0.000 0.971 83 D HN -0.141 nan 8.370 nan 0.000 0.503 84 V N 1.421 121.391 119.914 0.093 0.000 2.483 84 V HA 0.271 4.383 4.120 -0.015 0.000 0.297 84 V C -0.721 175.547 176.094 0.291 0.000 1.027 84 V CA -0.969 61.406 62.300 0.125 0.000 0.855 84 V CB 1.962 33.890 31.823 0.174 0.000 0.995 84 V HN 0.010 nan 8.190 nan 0.000 0.424 85 W N 4.205 125.548 121.300 0.072 0.000 2.332 85 W HA 0.582 5.235 4.660 -0.011 0.000 0.306 85 W C -0.254 176.321 176.519 0.093 0.000 1.149 85 W CA -1.132 56.251 57.345 0.064 0.000 1.271 85 W CB 1.182 30.663 29.460 0.035 0.000 1.243 85 W HN 0.268 nan 8.180 nan 0.000 0.459 86 V N 4.289 124.382 119.914 0.299 0.000 2.465 86 V HA 0.326 4.437 4.120 -0.015 0.000 0.279 86 V C -0.145 176.000 176.094 0.085 0.000 1.045 86 V CA -0.631 61.800 62.300 0.218 0.000 0.938 86 V CB 1.215 33.178 31.823 0.233 0.000 0.986 86 V HN 0.383 nan 8.190 nan 0.000 0.467 87 Q N 3.323 123.118 119.800 -0.009 0.000 2.263 87 Q HA 0.614 4.945 4.340 -0.015 0.000 0.262 87 Q C -0.382 175.568 176.000 -0.084 0.000 0.984 87 Q CA -0.074 55.701 55.803 -0.047 0.000 0.813 87 Q CB 1.890 30.600 28.738 -0.047 0.000 1.299 87 Q HN 0.894 nan 8.270 nan 0.000 0.428 88 G N 1.447 110.232 108.800 -0.025 0.000 2.448 88 G HA2 0.478 4.429 3.960 -0.015 0.000 0.285 88 G HA3 0.478 4.429 3.960 -0.015 0.000 0.285 88 G C -0.831 174.064 174.900 -0.008 0.000 1.176 88 G CA -0.560 44.553 45.100 0.023 0.000 0.852 88 G HN 0.502 nan 8.290 nan 0.000 0.530 89 V N 2.447 122.370 119.914 0.015 0.000 2.338 89 V HA 0.442 4.554 4.120 -0.015 0.000 0.255 89 V C 1.116 177.293 176.094 0.139 0.000 1.082 89 V CA 0.649 62.970 62.300 0.035 0.000 0.951 89 V CB 0.071 31.888 31.823 -0.009 0.000 1.102 89 V HN 0.943 nan 8.190 nan 0.000 0.489 90 G N 2.834 111.675 108.800 0.069 0.000 3.434 90 G HA2 0.667 4.618 3.960 -0.015 0.000 0.197 90 G HA3 0.667 4.618 3.960 -0.015 0.000 0.197 90 G C 0.766 175.698 174.900 0.054 0.000 1.559 90 G CA 0.382 45.512 45.100 0.050 0.000 0.852 90 G HN 1.130 nan 8.290 nan 0.000 0.682 91 G N 0.862 109.674 108.800 0.020 0.000 2.660 91 G HA2 -0.268 3.683 3.960 -0.015 0.000 0.321 91 G HA3 -0.268 3.683 3.960 -0.015 0.000 0.321 91 G C -0.358 174.560 174.900 0.029 0.000 1.246 91 G CA 1.218 46.329 45.100 0.018 0.000 1.000 91 G HN 0.827 nan 8.290 nan 0.000 0.550 92 P HA 0.092 nan 4.420 nan 0.000 0.241 92 P C 0.378 177.745 177.300 0.111 0.000 1.191 92 P CA 0.589 63.722 63.100 0.056 0.000 0.771 92 P CB 0.086 31.814 31.700 0.046 0.000 0.929 93 Y N 2.425 122.714 120.300 -0.018 0.000 2.644 93 Y HA 0.097 4.639 4.550 -0.014 0.000 0.354 93 Y C 1.216 177.107 175.900 -0.015 0.000 1.166 93 Y CA -0.749 57.339 58.100 -0.020 0.000 1.591 93 Y CB -0.741 37.698 38.460 -0.034 0.000 1.346 93 Y HN -0.186 nan 8.280 nan 0.000 0.497 94 L N 5.438 126.579 121.223 -0.137 0.000 2.492 94 L HA 0.143 4.474 4.340 -0.015 0.000 0.223 94 L C 1.691 178.344 176.870 -0.361 0.000 1.132 94 L CA 0.526 55.242 54.840 -0.207 0.000 0.850 94 L CB -0.541 41.478 42.059 -0.066 0.000 0.966 94 L HN 0.781 nan 8.230 nan 0.000 0.454 95 A N 0.965 123.416 122.820 -0.614 0.000 2.826 95 A HA -0.215 4.096 4.320 -0.015 0.000 0.274 95 A C 0.398 177.905 177.584 -0.128 0.000 1.443 95 A CA 0.956 52.713 52.037 -0.468 0.000 0.833 95 A CB -2.392 16.262 19.000 -0.577 0.000 1.023 95 A HN 0.680 nan 8.150 nan 0.000 0.600 96 D N -0.657 119.715 120.400 -0.048 0.000 2.382 96 D HA 0.337 4.968 4.640 -0.015 0.000 0.245 96 D C 1.319 177.651 176.300 0.054 0.000 1.120 96 D CA -0.060 53.944 54.000 0.006 0.000 0.890 96 D CB 0.826 41.637 40.800 0.018 0.000 1.201 96 D HN 0.323 nan 8.370 nan 0.000 0.433 97 L N 2.040 123.300 121.223 0.062 0.000 2.042 97 L HA -0.239 4.092 4.340 -0.015 0.000 0.210 97 L C 2.816 179.799 176.870 0.188 0.000 1.076 97 L CA 1.923 56.828 54.840 0.107 0.000 0.749 97 L CB -0.569 41.555 42.059 0.108 0.000 0.893 97 L HN 0.640 nan 8.230 nan 0.000 0.432 98 A N -0.739 122.183 122.820 0.171 0.000 1.948 98 A HA -0.243 4.068 4.320 -0.015 0.000 0.220 98 A C 2.467 180.218 177.584 0.278 0.000 1.177 98 A CA 2.260 54.431 52.037 0.224 0.000 0.636 98 A CB -0.698 18.362 19.000 0.100 0.000 0.815 98 A HN 0.415 nan 8.150 nan 0.000 0.449 99 S N 0.437 116.239 115.700 0.171 0.000 2.474 99 S HA -0.112 4.349 4.470 -0.015 0.000 0.235 99 S C 1.604 176.262 174.600 0.097 0.000 0.997 99 S CA 0.737 59.017 58.200 0.134 0.000 0.949 99 S CB -0.498 62.771 63.200 0.115 0.000 0.766 99 S HN 0.660 nan 8.310 nan 0.000 0.517 100 N N 0.628 119.365 118.700 0.061 0.000 2.430 100 N HA -0.076 4.655 4.740 -0.015 0.000 0.186 100 N C 0.569 175.878 175.510 -0.334 0.000 1.032 100 N CA 1.043 54.005 53.050 -0.147 0.000 0.893 100 N CB -0.178 38.155 38.487 -0.255 0.000 0.957 100 N HN 0.457 nan 8.380 nan 0.000 0.442 101 F N 0.586 120.547 119.950 0.019 0.000 2.721 101 F HA 0.274 4.793 4.527 -0.014 0.000 0.301 101 F C 1.200 177.006 175.800 0.010 0.000 1.096 101 F CA -0.300 57.708 58.000 0.013 0.000 1.308 101 F CB 0.133 39.140 39.000 0.013 0.000 1.086 101 F HN -0.170 nan 8.300 nan 0.000 0.587 102 L N 1.429 122.731 121.223 0.132 0.000 2.479 102 L HA 0.016 4.347 4.340 -0.015 0.000 0.270 102 L C -0.887 176.007 176.870 0.040 0.000 1.236 102 L CA -1.349 53.539 54.840 0.080 0.000 0.823 102 L CB 0.089 42.184 42.059 0.060 0.000 1.098 102 L HN -0.116 nan 8.230 nan 0.000 0.500 103 P HA -0.144 nan 4.420 nan 0.000 0.215 103 P C 0.514 177.811 177.300 -0.004 0.000 1.153 103 P CA 1.185 64.294 63.100 0.015 0.000 0.853 103 P CB 0.137 31.846 31.700 0.014 0.000 0.788 104 D N -1.805 118.591 120.400 -0.006 0.000 2.349 104 D HA 0.085 4.717 4.640 -0.015 0.000 0.224 104 D C 1.530 177.813 176.300 -0.029 0.000 1.029 104 D CA 1.034 55.024 54.000 -0.017 0.000 0.879 104 D CB -0.340 40.450 40.800 -0.017 0.000 0.906 104 D HN 0.184 nan 8.370 nan 0.000 0.528 105 G N 0.555 109.333 108.800 -0.037 0.000 2.184 105 G HA2 -0.259 3.693 3.960 -0.015 0.000 0.264 105 G HA3 -0.259 3.693 3.960 -0.015 0.000 0.264 105 G C 0.580 175.456 174.900 -0.041 0.000 0.975 105 G CA 0.852 45.915 45.100 -0.062 0.000 0.642 105 G HN 0.552 nan 8.290 nan 0.000 0.536 106 T N -1.320 113.221 114.554 -0.021 0.000 2.693 106 T HA 0.626 4.967 4.350 -0.015 0.000 0.304 106 T C 0.261 174.967 174.700 0.010 0.000 1.471 106 T CA 1.017 63.114 62.100 -0.004 0.000 0.993 106 T CB 0.862 69.687 68.868 -0.071 0.000 1.554 106 T HN 1.503 nan 8.240 nan 0.000 0.496 107 S N 0.688 116.408 115.700 0.033 0.000 2.603 107 S HA 0.364 4.825 4.470 -0.015 0.000 0.268 107 S C 1.516 176.121 174.600 0.008 0.000 1.317 107 S CA 0.381 58.603 58.200 0.036 0.000 1.012 107 S CB 1.202 64.443 63.200 0.068 0.000 0.926 107 S HN 0.820 nan 8.310 nan 0.000 0.539 108 S N 1.420 117.127 115.700 0.011 0.000 2.453 108 S HA -0.009 4.452 4.470 -0.015 0.000 0.231 108 S C 1.885 176.487 174.600 0.003 0.000 1.005 108 S CA 0.863 59.064 58.200 0.002 0.000 0.949 108 S CB -0.991 62.213 63.200 0.007 0.000 0.774 108 S HN 0.948 nan 8.310 nan 0.000 0.510 109 A N 1.040 123.870 122.820 0.017 0.000 1.929 109 A HA 0.374 4.685 4.320 -0.015 0.000 0.216 109 A C 2.418 180.016 177.584 0.024 0.000 1.176 109 A CA 1.418 53.470 52.037 0.024 0.000 0.628 109 A CB -1.177 17.845 19.000 0.038 0.000 0.816 109 A HN 0.700 nan 8.150 nan 0.000 0.444 110 A N 0.127 122.960 122.820 0.022 0.000 1.902 110 A HA -0.072 4.239 4.320 -0.015 0.000 0.217 110 A C 2.094 179.607 177.584 -0.119 0.000 1.181 110 A CA 1.483 53.493 52.037 -0.044 0.000 0.623 110 A CB -0.584 18.312 19.000 -0.172 0.000 0.818 110 A HN 0.472 nan 8.150 nan 0.000 0.443 111 I N 0.120 120.633 120.570 -0.095 0.000 2.226 111 I HA -0.264 3.897 4.170 -0.015 0.000 0.245 111 I C 2.039 178.138 176.117 -0.029 0.000 1.100 111 I CA 1.194 62.451 61.300 -0.072 0.000 1.374 111 I CB -0.366 37.601 38.000 -0.055 0.000 1.057 111 I HN 0.312 nan 8.210 nan 0.000 0.413 112 N N 0.393 119.084 118.700 -0.014 0.000 2.244 112 N HA -0.199 4.532 4.740 -0.015 0.000 0.183 112 N C 1.784 177.297 175.510 0.006 0.000 1.016 112 N CA 1.035 54.087 53.050 0.002 0.000 0.866 112 N CB -0.210 38.280 38.487 0.006 0.000 0.980 112 N HN 0.341 nan 8.380 nan 0.000 0.430 113 E N 1.132 121.330 120.200 -0.003 0.000 2.072 113 E HA 0.013 4.354 4.350 -0.015 0.000 0.191 113 E C 1.784 178.366 176.600 -0.031 0.000 0.985 113 E CA 1.200 57.596 56.400 -0.007 0.000 0.801 113 E CB -0.256 29.451 29.700 0.011 0.000 0.750 113 E HN 0.277 nan 8.360 nan 0.000 0.452 114 A N 0.943 123.736 122.820 -0.045 0.000 1.877 114 A HA -0.186 4.125 4.320 -0.015 0.000 0.216 114 A C 2.211 179.847 177.584 0.086 0.000 1.186 114 A CA 1.647 53.649 52.037 -0.059 0.000 0.620 114 A CB -0.525 18.456 19.000 -0.031 0.000 0.822 114 A HN 0.202 nan 8.150 nan 0.000 0.443 115 R N -0.962 119.625 120.500 0.144 0.000 2.096 115 R HA -0.197 4.135 4.340 -0.015 0.000 0.240 115 R C 2.535 178.910 176.300 0.124 0.000 1.139 115 R CA 1.766 57.968 56.100 0.170 0.000 0.952 115 R CB -0.417 29.927 30.300 0.074 0.000 0.854 115 R HN 0.556 nan 8.270 nan 0.000 0.436 116 R N 0.984 121.517 120.500 0.055 0.000 2.083 116 R HA -0.151 4.181 4.340 -0.015 0.000 0.237 116 R C 2.340 178.653 176.300 0.021 0.000 1.137 116 R CA 1.496 57.615 56.100 0.032 0.000 0.951 116 R CB -0.275 30.031 30.300 0.010 0.000 0.851 116 R HN 0.209 nan 8.270 nan 0.000 0.434 117 L N -0.459 120.744 121.223 -0.033 0.000 2.027 117 L HA -0.163 4.168 4.340 -0.015 0.000 0.206 117 L C 2.353 179.165 176.870 -0.097 0.000 1.074 117 L CA 1.220 55.996 54.840 -0.105 0.000 0.745 117 L CB -0.521 41.406 42.059 -0.221 0.000 0.898 117 L HN 0.136 nan 8.230 nan 0.000 0.433 118 F N 0.324 120.270 119.950 -0.007 0.000 2.126 118 F HA -0.244 4.274 4.527 -0.015 0.000 0.299 118 F C 2.695 178.500 175.800 0.009 0.000 1.096 118 F CA 1.791 59.789 58.000 -0.004 0.000 1.255 118 F CB -1.260 37.722 39.000 -0.031 0.000 0.997 118 F HN 0.041 nan 8.300 nan 0.000 0.479 119 T N 0.588 115.266 114.554 0.207 0.000 2.708 119 T HA -0.184 4.157 4.350 -0.015 0.000 0.266 119 T C 2.272 177.028 174.700 0.092 0.000 1.037 119 T CA 1.034 63.207 62.100 0.122 0.000 1.146 119 T CB -0.588 68.332 68.868 0.086 0.000 0.865 119 T HN 0.199 nan 8.240 nan 0.000 0.435 120 L N 0.607 121.875 121.223 0.075 0.000 2.079 120 L HA -0.145 4.186 4.340 -0.015 0.000 0.210 120 L C 2.844 179.773 176.870 0.098 0.000 1.081 120 L CA 1.501 56.383 54.840 0.069 0.000 0.752 120 L CB -0.690 41.396 42.059 0.046 0.000 0.896 120 L HN 0.303 nan 8.230 nan 0.000 0.433 121 A N -0.113 122.772 122.820 0.108 0.000 1.902 121 A HA -0.271 4.040 4.320 -0.015 0.000 0.217 121 A C 2.098 179.743 177.584 0.102 0.000 1.181 121 A CA 1.938 54.051 52.037 0.127 0.000 0.623 121 A CB -0.789 18.287 19.000 0.127 0.000 0.818 121 A HN 0.598 nan 8.150 nan 0.000 0.443 122 N N -0.289 118.472 118.700 0.101 0.000 2.216 122 N HA -0.164 4.567 4.740 -0.015 0.000 0.183 122 N C 1.960 177.506 175.510 0.059 0.000 1.017 122 N CA 2.331 55.426 53.050 0.074 0.000 0.861 122 N CB -0.251 38.282 38.487 0.077 0.000 0.986 122 N HN 0.561 nan 8.380 nan 0.000 0.428 123 T N -0.987 113.606 114.554 0.065 0.000 2.737 123 T HA -0.066 4.275 4.350 -0.015 0.000 0.265 123 T C 2.050 176.788 174.700 0.063 0.000 1.038 123 T CA 1.179 63.312 62.100 0.056 0.000 1.144 123 T CB -0.187 68.712 68.868 0.050 0.000 0.866 123 T HN 0.048 nan 8.240 nan 0.000 0.434 124 K N 0.165 120.619 120.400 0.089 0.000 2.001 124 K HA 0.113 4.424 4.320 -0.015 0.000 0.208 124 K C 0.413 177.063 176.600 0.085 0.000 1.048 124 K CA 1.238 57.597 56.287 0.120 0.000 0.932 124 K CB -0.071 32.554 32.500 0.209 0.000 0.715 124 K HN 0.475 nan 8.250 nan 0.000 0.437 125 c N 1.363 119.994 118.600 0.051 0.000 3.328 125 c HA 0.309 4.870 4.570 -0.015 0.000 0.230 125 c C -2.018 172.060 174.090 -0.020 0.000 1.232 125 c CA -1.302 55.013 56.329 -0.024 0.000 1.431 125 c CB 1.082 43.509 42.510 -0.139 0.000 1.818 125 c HN 0.371 nan 8.230 nan 0.000 0.484 126 P HA -0.087 nan 4.420 nan 0.000 0.228 126 P C 0.777 178.070 177.300 -0.012 0.000 1.151 126 P CA 1.467 64.568 63.100 0.003 0.000 0.770 126 P CB 0.316 32.020 31.700 0.007 0.000 0.786 127 N N -0.845 117.835 118.700 -0.034 0.000 2.227 127 N HA 0.109 4.840 4.740 -0.015 0.000 0.196 127 N C 0.721 176.188 175.510 -0.071 0.000 1.142 127 N CA -0.036 52.986 53.050 -0.046 0.000 0.887 127 N CB 0.384 38.842 38.487 -0.049 0.000 1.022 127 N HN 0.042 nan 8.380 nan 0.000 0.500 128 A N 1.157 123.919 122.820 -0.095 0.000 2.483 128 A HA 0.488 4.799 4.320 -0.015 0.000 0.238 128 A C 0.411 177.949 177.584 -0.076 0.000 1.070 128 A CA -0.179 51.783 52.037 -0.125 0.000 0.770 128 A CB 0.151 19.042 19.000 -0.182 0.000 1.008 128 A HN 0.221 nan 8.150 nan 0.000 0.497 129 A N 2.577 125.340 122.820 -0.095 0.000 2.347 129 A HA 0.526 4.837 4.320 -0.015 0.000 0.287 129 A C 0.055 177.635 177.584 -0.008 0.000 1.199 129 A CA -0.284 51.719 52.037 -0.056 0.000 0.851 129 A CB -0.355 18.581 19.000 -0.108 0.000 1.118 129 A HN 0.694 nan 8.150 nan 0.000 0.525 130 I N 3.801 124.411 120.570 0.066 0.000 2.371 130 I HA 0.363 4.524 4.170 -0.015 0.000 0.290 130 I C 0.136 176.369 176.117 0.194 0.000 1.028 130 I CA -0.379 61.011 61.300 0.150 0.000 1.345 130 I CB 1.210 39.349 38.000 0.232 0.000 1.407 130 I HN 0.525 nan 8.210 nan 0.000 0.501 131 V N 2.767 122.826 119.914 0.243 0.000 2.960 131 V HA 0.929 5.041 4.120 -0.015 0.000 0.315 131 V C -0.237 176.111 176.094 0.423 0.000 1.087 131 V CA -0.471 62.013 62.300 0.306 0.000 0.982 131 V CB 1.767 33.743 31.823 0.256 0.000 1.039 131 V HN 0.818 nan 8.190 nan 0.000 0.437 132 S N 0.929 116.881 115.700 0.420 0.000 2.607 132 S HA 0.996 5.457 4.470 -0.015 0.000 0.273 132 S C -0.342 174.509 174.600 0.419 0.000 1.148 132 S CA -0.141 58.295 58.200 0.393 0.000 0.833 132 S CB 1.575 64.982 63.200 0.344 0.000 1.130 132 S HN 2.153 nan 8.310 nan 0.000 0.470 133 G N -1.094 107.957 108.800 0.419 0.000 2.690 133 G HA2 0.785 4.736 3.960 -0.015 0.000 0.293 133 G HA3 0.785 4.736 3.960 -0.015 0.000 0.293 133 G C -0.629 174.354 174.900 0.139 0.000 1.399 133 G CA -0.456 44.921 45.100 0.461 0.000 0.890 133 G HN 1.308 nan 8.290 nan 0.000 0.485 134 G N -1.301 107.563 108.800 0.105 0.000 2.706 134 G HA2 0.559 4.510 3.960 -0.015 0.000 0.297 134 G HA3 0.559 4.510 3.960 -0.015 0.000 0.297 134 G C -2.265 172.809 174.900 0.289 0.000 1.403 134 G CA -0.589 44.438 45.100 -0.122 0.000 0.954 134 G HN 0.841 nan 8.290 nan 0.000 0.500 135 Y N 2.138 122.497 120.300 0.097 0.000 2.338 135 Y HA 0.594 5.136 4.550 -0.015 0.000 0.333 135 Y C 0.758 176.786 175.900 0.213 0.000 0.968 135 Y CA -0.181 58.121 58.100 0.337 0.000 1.123 135 Y CB 1.480 40.270 38.460 0.549 0.000 1.165 135 Y HN 1.133 nan 8.280 nan 0.000 0.452 136 S N 2.832 118.583 115.700 0.085 0.000 4.151 136 S HA -0.421 4.040 4.470 -0.015 0.000 0.603 136 S C 1.664 176.263 174.600 -0.001 0.000 1.878 136 S CA 2.095 60.258 58.200 -0.061 0.000 4.246 136 S CB -1.455 61.537 63.200 -0.347 0.000 0.211 136 S HN 0.965 nan 8.310 nan 0.000 0.469 137 Q N 1.074 120.863 119.800 -0.019 0.000 2.226 137 Q HA -0.041 4.290 4.340 -0.015 0.000 0.204 137 Q C 2.068 178.057 176.000 -0.018 0.000 0.975 137 Q CA 1.828 57.642 55.803 0.019 0.000 0.866 137 Q CB -0.973 27.819 28.738 0.089 0.000 0.915 137 Q HN 0.771 nan 8.270 nan 0.000 0.440 138 G N -0.564 108.228 108.800 -0.014 0.000 2.470 138 G HA2 -0.223 3.729 3.960 -0.015 0.000 0.220 138 G HA3 -0.223 3.729 3.960 -0.015 0.000 0.220 138 G C 1.317 176.117 174.900 -0.167 0.000 1.121 138 G CA 1.077 46.080 45.100 -0.162 0.000 0.766 138 G HN 0.327 nan 8.290 nan 0.000 0.553 139 T N 1.090 115.609 114.554 -0.059 0.000 2.746 139 T HA -0.006 4.335 4.350 -0.015 0.000 0.267 139 T C 2.757 177.452 174.700 -0.008 0.000 1.039 139 T CA 1.651 63.728 62.100 -0.039 0.000 1.142 139 T CB -0.255 68.678 68.868 0.108 0.000 0.866 139 T HN 0.360 nan 8.240 nan 0.000 0.444 140 A N 0.349 123.180 122.820 0.019 0.000 1.968 140 A HA 0.048 4.359 4.320 -0.015 0.000 0.217 140 A C 2.467 179.999 177.584 -0.087 0.000 1.169 140 A CA 0.943 52.983 52.037 0.006 0.000 0.638 140 A CB -0.591 18.400 19.000 -0.015 0.000 0.812 140 A HN 0.389 nan 8.150 nan 0.000 0.446 141 V N -0.158 119.643 119.914 -0.189 0.000 2.358 141 V HA -0.253 3.858 4.120 -0.015 0.000 0.246 141 V C 2.656 178.651 176.094 -0.165 0.000 1.047 141 V CA 1.842 63.984 62.300 -0.263 0.000 1.035 141 V CB -0.636 30.875 31.823 -0.521 0.000 0.658 141 V HN 0.480 nan 8.190 nan 0.000 0.452 142 M N -0.027 119.482 119.600 -0.152 0.000 2.099 142 M HA -0.091 4.380 4.480 -0.015 0.000 0.262 142 M C 2.449 178.659 176.300 -0.150 0.000 1.067 142 M CA 2.262 57.493 55.300 -0.116 0.000 1.124 142 M CB -1.428 31.087 32.600 -0.142 0.000 1.353 142 M HN 0.397 nan 8.290 nan 0.000 0.410 143 A N 0.085 122.827 122.820 -0.130 0.000 1.877 143 A HA -0.029 4.282 4.320 -0.015 0.000 0.216 143 A C 2.406 179.948 177.584 -0.069 0.000 1.186 143 A CA 2.055 54.042 52.037 -0.085 0.000 0.620 143 A CB -1.442 17.600 19.000 0.070 0.000 0.822 143 A HN 0.527 nan 8.150 nan 0.000 0.443 144 G N -0.236 108.530 108.800 -0.056 0.000 2.408 144 G HA2 -0.130 3.821 3.960 -0.015 0.000 0.217 144 G HA3 -0.130 3.821 3.960 -0.015 0.000 0.217 144 G C 1.967 176.828 174.900 -0.065 0.000 1.150 144 G CA 1.715 46.784 45.100 -0.052 0.000 0.776 144 G HN 0.776 nan 8.290 nan 0.000 0.542 145 S N 0.855 116.512 115.700 -0.072 0.000 2.345 145 S HA -0.011 4.450 4.470 -0.015 0.000 0.219 145 S C 2.327 176.842 174.600 -0.141 0.000 1.031 145 S CA 1.044 59.212 58.200 -0.052 0.000 0.984 145 S CB -0.455 62.773 63.200 0.047 0.000 0.874 145 S HN 0.288 nan 8.310 nan 0.000 0.451 146 I N 3.169 123.581 120.570 -0.264 0.000 2.286 146 I HA -0.170 3.991 4.170 -0.015 0.000 0.248 146 I C 2.975 178.931 176.117 -0.269 0.000 1.115 146 I CA 1.363 62.386 61.300 -0.462 0.000 1.392 146 I CB -0.656 36.886 38.000 -0.762 0.000 1.065 146 I HN 0.514 nan 8.210 nan 0.000 0.418 147 S N 0.710 116.312 115.700 -0.163 0.000 2.419 147 S HA -0.113 4.348 4.470 -0.015 0.000 0.235 147 S C 1.898 176.468 174.600 -0.051 0.000 1.019 147 S CA 1.159 59.319 58.200 -0.068 0.000 0.982 147 S CB -0.891 62.288 63.200 -0.034 0.000 0.789 147 S HN 0.502 nan 8.310 nan 0.000 0.490 148 G N 0.388 109.149 108.800 -0.066 0.000 3.189 148 G HA2 0.465 4.416 3.960 -0.015 0.000 0.225 148 G HA3 0.465 4.416 3.960 -0.015 0.000 0.225 148 G C 0.211 175.084 174.900 -0.045 0.000 1.159 148 G CA -0.451 44.623 45.100 -0.043 0.000 0.763 148 G HN 0.419 nan 8.290 nan 0.000 0.549 149 L N 1.297 122.476 121.223 -0.073 0.000 2.416 149 L HA 0.405 4.736 4.340 -0.015 0.000 0.262 149 L C 1.145 177.992 176.870 -0.038 0.000 1.093 149 L CA -0.831 53.968 54.840 -0.068 0.000 0.801 149 L CB 1.593 43.566 42.059 -0.143 0.000 1.191 149 L HN 0.183 nan 8.230 nan 0.000 0.459 150 S N -0.678 115.009 115.700 -0.022 0.000 2.589 150 S HA 0.038 4.499 4.470 -0.015 0.000 0.265 150 S C 1.007 175.605 174.600 -0.002 0.000 1.342 150 S CA -0.328 57.867 58.200 -0.007 0.000 1.005 150 S CB 1.081 64.281 63.200 0.001 0.000 0.909 150 S HN 0.655 nan 8.310 nan 0.000 0.555 151 T N 1.276 115.832 114.554 0.003 0.000 2.720 151 T HA -0.142 4.199 4.350 -0.015 0.000 0.268 151 T C 2.169 176.875 174.700 0.009 0.000 1.037 151 T CA 2.129 64.233 62.100 0.007 0.000 1.144 151 T CB -0.974 67.895 68.868 0.002 0.000 0.864 151 T HN 0.970 nan 8.240 nan 0.000 0.444 152 T N 0.728 115.287 114.554 0.008 0.000 2.857 152 T HA 0.060 4.401 4.350 -0.015 0.000 0.266 152 T C 2.019 176.729 174.700 0.017 0.000 1.048 152 T CA 0.619 62.725 62.100 0.010 0.000 1.139 152 T CB -0.526 68.347 68.868 0.010 0.000 0.874 152 T HN 0.379 nan 8.240 nan 0.000 0.455 153 I N 0.745 121.323 120.570 0.013 0.000 2.202 153 I HA -0.079 4.082 4.170 -0.015 0.000 0.242 153 I C 2.871 178.988 176.117 0.000 0.000 1.091 153 I CA 1.344 62.651 61.300 0.012 0.000 1.368 153 I CB -0.269 37.732 38.000 0.001 0.000 1.058 153 I HN 0.218 nan 8.210 nan 0.000 0.410 154 K N 0.510 120.911 120.400 0.001 0.000 2.152 154 K HA -0.237 4.075 4.320 -0.015 0.000 0.206 154 K C 1.818 178.504 176.600 0.143 0.000 1.048 154 K CA 1.746 58.091 56.287 0.095 0.000 0.933 154 K CB -0.355 32.242 32.500 0.161 0.000 0.721 154 K HN 0.234 nan 8.250 nan 0.000 0.447 155 N N 1.072 119.808 118.700 0.060 0.000 2.244 155 N HA -0.178 4.553 4.740 -0.015 0.000 0.183 155 N C 1.738 177.272 175.510 0.040 0.000 1.016 155 N CA 1.005 54.074 53.050 0.030 0.000 0.866 155 N CB 0.136 38.627 38.487 0.006 0.000 0.980 155 N HN 0.170 nan 8.380 nan 0.000 0.430 156 Q N -0.356 119.474 119.800 0.050 0.000 2.378 156 Q HA 0.070 4.401 4.340 -0.015 0.000 0.205 156 Q C -0.295 175.756 176.000 0.086 0.000 0.954 156 Q CA 0.224 56.059 55.803 0.052 0.000 0.901 156 Q CB 0.210 28.979 28.738 0.052 0.000 0.981 156 Q HN 0.435 nan 8.270 nan 0.000 0.483 157 I N 2.442 123.085 120.570 0.120 0.000 2.421 157 I HA -0.027 4.134 4.170 -0.015 0.000 0.291 157 I C 0.716 176.959 176.117 0.210 0.000 1.089 157 I CA -0.127 61.280 61.300 0.177 0.000 1.354 157 I CB 0.742 38.812 38.000 0.116 0.000 1.413 157 I HN -0.097 nan 8.210 nan 0.000 0.513 158 K N 4.629 125.119 120.400 0.150 0.000 2.379 158 K HA 0.296 4.608 4.320 -0.015 0.000 0.194 158 K C 0.637 177.300 176.600 0.105 0.000 1.031 158 K CA 0.038 56.375 56.287 0.082 0.000 1.037 158 K CB 0.657 33.169 32.500 0.020 0.000 0.824 158 K HN 0.805 nan 8.250 nan 0.000 0.516 159 G N 0.031 108.966 108.800 0.224 0.000 2.716 159 G HA2 0.416 4.367 3.960 -0.015 0.000 0.299 159 G HA3 0.416 4.367 3.960 -0.015 0.000 0.299 159 G C -1.715 173.404 174.900 0.365 0.000 1.450 159 G CA -0.533 44.750 45.100 0.306 0.000 0.968 159 G HN -0.142 nan 8.290 nan 0.000 0.566 160 V N 1.408 121.558 119.914 0.394 0.000 2.623 160 V HA 0.696 4.807 4.120 -0.015 0.000 0.304 160 V C 0.075 176.200 176.094 0.052 0.000 1.054 160 V CA -0.839 61.584 62.300 0.206 0.000 0.882 160 V CB 1.733 33.605 31.823 0.081 0.000 1.002 160 V HN 1.284 nan 8.190 nan 0.000 0.424 161 V N 3.879 123.793 119.914 -0.000 0.000 2.417 161 V HA 0.742 4.853 4.120 -0.015 0.000 0.291 161 V C -0.707 175.141 176.094 -0.409 0.000 1.024 161 V CA -0.610 61.538 62.300 -0.253 0.000 0.861 161 V CB 1.497 33.235 31.823 -0.143 0.000 0.985 161 V HN 0.656 nan 8.190 nan 0.000 0.436 162 L N 5.431 126.315 121.223 -0.566 0.000 2.325 162 L HA 0.636 4.967 4.340 -0.015 0.000 0.281 162 L C -1.171 175.432 176.870 -0.445 0.000 1.004 162 L CA -0.211 54.354 54.840 -0.458 0.000 0.823 162 L CB 1.765 43.489 42.059 -0.558 0.000 1.236 162 L HN 0.556 nan 8.230 nan 0.000 0.415 163 F N 1.062 121.017 119.950 0.009 0.000 2.402 163 F HA 0.530 5.049 4.527 -0.014 0.000 0.355 163 F C 1.023 176.756 175.800 -0.112 0.000 1.123 163 F CA -0.929 56.918 58.000 -0.255 0.000 1.021 163 F CB 1.811 40.712 39.000 -0.166 0.000 1.160 163 F HN 0.669 nan 8.300 nan 0.000 0.451 164 G N 2.521 111.210 108.800 -0.184 0.000 2.370 164 G HA2 -0.329 3.622 3.960 -0.015 0.000 0.295 164 G HA3 -0.329 3.622 3.960 -0.015 0.000 0.295 164 G C -0.644 174.410 174.900 0.257 0.000 1.045 164 G CA -0.592 44.674 45.100 0.277 0.000 1.199 164 G HN 0.660 nan 8.290 nan 0.000 0.513 165 Y N 2.255 122.567 120.300 0.020 0.000 2.674 165 Y HA 0.319 4.861 4.550 -0.014 0.000 0.354 165 Y C 2.019 177.909 175.900 -0.017 0.000 1.089 165 Y CA -0.044 58.043 58.100 -0.021 0.000 1.444 165 Y CB 0.100 38.515 38.460 -0.076 0.000 1.187 165 Y HN 0.528 nan 8.280 nan 0.000 0.523 166 T N 1.005 115.620 114.554 0.101 0.000 2.929 166 T HA -0.093 4.249 4.350 -0.015 0.000 0.271 166 T C 0.962 175.521 174.700 -0.235 0.000 1.085 166 T CA 1.060 63.124 62.100 -0.059 0.000 1.125 166 T CB 0.029 68.876 68.868 -0.035 0.000 0.874 166 T HN 0.354 nan 8.240 nan 0.000 0.494 167 K N 1.268 121.368 120.400 -0.501 0.000 2.576 167 K HA 0.332 4.644 4.320 -0.015 0.000 0.209 167 K C 1.153 177.116 176.600 -1.062 0.000 1.049 167 K CA -0.172 55.741 56.287 -0.623 0.000 1.140 167 K CB 0.007 32.291 32.500 -0.360 0.000 0.871 167 K HN 0.337 nan 8.250 nan 0.000 0.479 168 N N 1.327 119.407 118.700 -1.033 0.000 2.043 168 N HA -0.185 4.546 4.740 -0.015 0.000 0.193 168 N C 1.542 176.836 175.510 -0.360 0.000 1.037 168 N CA 1.339 53.962 53.050 -0.712 0.000 0.851 168 N CB 0.012 38.298 38.487 -0.334 0.000 1.027 168 N HN 0.202 nan 8.380 nan 0.000 0.422 169 L N 0.296 121.361 121.223 -0.263 0.000 2.068 169 L HA -0.010 4.321 4.340 -0.015 0.000 0.204 169 L C 2.059 178.853 176.870 -0.127 0.000 1.076 169 L CA 1.362 56.113 54.840 -0.150 0.000 0.753 169 L CB -0.570 41.434 42.059 -0.091 0.000 0.910 169 L HN 0.159 nan 8.230 nan 0.000 0.439 170 Q N -0.176 119.533 119.800 -0.151 0.000 2.135 170 Q HA -0.150 4.182 4.340 -0.015 0.000 0.204 170 Q C 1.455 177.399 176.000 -0.094 0.000 0.981 170 Q CA 1.710 57.448 55.803 -0.110 0.000 0.856 170 Q CB -0.262 28.407 28.738 -0.115 0.000 0.902 170 Q HN 0.414 nan 8.270 nan 0.000 0.425 171 N N -0.657 117.963 118.700 -0.133 0.000 2.230 171 N HA 0.090 4.822 4.740 -0.015 0.000 0.202 171 N C -0.657 174.841 175.510 -0.019 0.000 1.119 171 N CA 0.013 53.031 53.050 -0.054 0.000 0.851 171 N CB 0.668 39.154 38.487 -0.002 0.000 0.990 171 N HN 0.020 nan 8.380 nan 0.000 0.497 172 L N -0.041 121.151 121.223 -0.053 0.000 3.608 172 L HA -0.189 4.142 4.340 -0.015 0.000 0.422 172 L C 1.060 177.928 176.870 -0.004 0.000 1.260 172 L CA 0.897 55.719 54.840 -0.030 0.000 0.889 172 L CB -2.371 39.680 42.059 -0.014 0.000 1.821 172 L HN 0.419 nan 8.230 nan 0.000 0.884 173 G N -0.487 108.316 108.800 0.006 0.000 2.179 173 G HA2 -0.338 3.613 3.960 -0.015 0.000 0.257 173 G HA3 -0.338 3.613 3.960 -0.015 0.000 0.257 173 G C 0.520 175.493 174.900 0.121 0.000 1.010 173 G CA 1.149 46.289 45.100 0.066 0.000 0.736 173 G HN 0.980 nan 8.290 nan 0.000 0.513 174 R N -1.523 119.082 120.500 0.176 0.000 2.810 174 R HA 0.796 5.127 4.340 -0.015 0.000 0.266 174 R C -0.835 175.571 176.300 0.177 0.000 1.061 174 R CA -1.352 54.825 56.100 0.128 0.000 0.943 174 R CB 0.989 31.328 30.300 0.064 0.000 1.237 174 R HN 0.149 nan 8.270 nan 0.000 0.459 175 I N 1.964 122.605 120.570 0.118 0.000 2.331 175 I HA 0.325 4.486 4.170 -0.015 0.000 0.292 175 I C -2.088 174.096 176.117 0.111 0.000 0.998 175 I CA -2.661 58.701 61.300 0.103 0.000 1.267 175 I CB 1.843 39.868 38.000 0.041 0.000 1.386 175 I HN 0.388 nan 8.210 nan 0.000 0.476 176 P HA 0.049 nan 4.420 nan 0.000 0.265 176 P C -0.325 177.014 177.300 0.065 0.000 1.193 176 P CA 0.277 63.411 63.100 0.056 0.000 0.765 176 P CB 0.228 31.947 31.700 0.032 0.000 0.823 177 N N -0.631 118.106 118.700 0.061 0.000 2.800 177 N HA -0.237 4.494 4.740 -0.015 0.000 0.250 177 N C -0.567 175.021 175.510 0.131 0.000 1.078 177 N CA 0.992 54.080 53.050 0.064 0.000 0.804 177 N CB -1.927 36.583 38.487 0.038 0.000 1.135 177 N HN 0.403 nan 8.380 nan 0.000 0.565 178 F N 1.381 121.302 119.950 -0.048 0.000 2.547 178 F HA 0.366 4.887 4.527 -0.010 0.000 0.316 178 F C 0.233 176.008 175.800 -0.042 0.000 1.121 178 F CA -1.066 56.899 58.000 -0.058 0.000 0.911 178 F CB 1.314 40.266 39.000 -0.081 0.000 1.179 178 F HN -0.178 nan 8.300 nan 0.000 0.443 179 E N 2.580 122.412 120.200 -0.613 0.000 2.465 179 E HA -0.030 4.311 4.350 -0.015 0.000 0.260 179 E C 0.971 177.356 176.600 -0.358 0.000 0.980 179 E CA 0.787 56.932 56.400 -0.425 0.000 0.927 179 E CB 1.342 30.794 29.700 -0.413 0.000 0.934 179 E HN 0.843 nan 8.360 nan 0.000 0.459 180 T N -0.318 114.142 114.554 -0.157 0.000 3.023 180 T HA -0.140 4.201 4.350 -0.015 0.000 0.266 180 T C 1.756 176.433 174.700 -0.038 0.000 1.093 180 T CA 1.058 63.117 62.100 -0.068 0.000 1.129 180 T CB -0.022 68.826 68.868 -0.032 0.000 0.899 180 T HN 0.312 nan 8.240 nan 0.000 0.491 181 S N 1.367 117.027 115.700 -0.067 0.000 2.447 181 S HA -0.010 4.451 4.470 -0.015 0.000 0.233 181 S C 1.859 176.477 174.600 0.031 0.000 1.006 181 S CA 0.534 58.723 58.200 -0.018 0.000 0.957 181 S CB -0.429 62.735 63.200 -0.060 0.000 0.773 181 S HN 0.626 nan 8.310 nan 0.000 0.507 182 K N 0.523 120.899 120.400 -0.041 0.000 2.379 182 K HA 0.157 4.468 4.320 -0.015 0.000 0.194 182 K C -0.115 176.701 176.600 0.361 0.000 1.031 182 K CA 0.349 56.666 56.287 0.051 0.000 1.037 182 K CB 0.361 32.720 32.500 -0.235 0.000 0.824 182 K HN 0.289 nan 8.250 nan 0.000 0.516 183 T N 1.023 115.731 114.554 0.257 0.000 2.795 183 T HA 0.279 4.620 4.350 -0.015 0.000 0.282 183 T C -0.891 173.700 174.700 -0.181 0.000 0.980 183 T CA -0.557 61.618 62.100 0.125 0.000 1.012 183 T CB 1.709 70.629 68.868 0.087 0.000 0.936 183 T HN -0.046 nan 8.240 nan 0.000 0.457 184 E N 2.204 122.056 120.200 -0.579 0.000 2.241 184 E HA 0.501 4.842 4.350 -0.015 0.000 0.263 184 E C -1.454 174.618 176.600 -0.880 0.000 0.882 184 E CA -0.617 55.196 56.400 -0.980 0.000 0.769 184 E CB 1.159 29.729 29.700 -1.883 0.000 1.185 184 E HN 0.339 nan 8.360 nan 0.000 0.415 185 V N 5.675 125.151 119.914 -0.729 0.000 2.350 185 V HA 0.304 4.415 4.120 -0.015 0.000 0.276 185 V C -0.806 174.884 176.094 -0.673 0.000 1.028 185 V CA -0.572 61.391 62.300 -0.562 0.000 0.860 185 V CB 0.433 32.122 31.823 -0.223 0.000 0.990 185 V HN 0.630 nan 8.190 nan 0.000 0.453 186 Y N 3.135 123.264 120.300 -0.286 0.000 2.518 186 Y HA 0.439 4.980 4.550 -0.015 0.000 0.344 186 Y C 0.367 176.200 175.900 -0.110 0.000 0.982 186 Y CA -0.416 57.588 58.100 -0.159 0.000 1.234 186 Y CB 1.210 39.592 38.460 -0.129 0.000 1.114 186 Y HN 0.533 nan 8.280 nan 0.000 0.515 187 c N 3.953 122.656 118.600 0.171 0.000 2.386 187 c HA 0.192 4.753 4.570 -0.015 0.000 0.318 187 c C -0.107 174.137 174.090 0.258 0.000 1.128 187 c CA -1.093 55.358 56.329 0.204 0.000 1.438 187 c CB -0.469 42.063 42.510 0.037 0.000 1.987 187 c HN 0.745 nan 8.230 nan 0.000 0.426 188 D N 1.976 122.623 120.400 0.412 0.000 2.399 188 D HA 0.081 4.712 4.640 -0.015 0.000 0.241 188 D C 1.443 177.847 176.300 0.173 0.000 1.133 188 D CA -0.030 54.104 54.000 0.224 0.000 0.890 188 D CB 0.841 41.672 40.800 0.052 0.000 1.201 188 D HN 0.660 nan 8.370 nan 0.000 0.432 189 I N 0.653 121.312 120.570 0.147 0.000 2.335 189 I HA -0.186 3.975 4.170 -0.015 0.000 0.251 189 I C 1.675 177.954 176.117 0.271 0.000 1.129 189 I CA 1.220 62.645 61.300 0.209 0.000 1.402 189 I CB -0.323 37.767 38.000 0.151 0.000 1.069 189 I HN 0.228 nan 8.210 nan 0.000 0.424 190 A N 0.171 123.088 122.820 0.161 0.000 2.278 190 A HA 0.018 4.330 4.320 -0.015 0.000 0.212 190 A C 0.640 178.320 177.584 0.161 0.000 1.213 190 A CA 0.080 52.192 52.037 0.124 0.000 0.840 190 A CB -0.540 18.490 19.000 0.050 0.000 0.866 190 A HN 0.441 nan 8.150 nan 0.000 0.489 191 D N 0.410 120.952 120.400 0.235 0.000 2.365 191 D HA 0.503 5.134 4.640 -0.015 0.000 0.237 191 D C 1.142 177.634 176.300 0.319 0.000 1.190 191 D CA 0.489 54.635 54.000 0.244 0.000 0.867 191 D CB 1.326 42.300 40.800 0.289 0.000 1.050 191 D HN 0.122 nan 8.370 nan 0.000 0.491 192 A N 3.409 126.372 122.820 0.239 0.000 2.015 192 A HA -0.113 4.198 4.320 -0.015 0.000 0.219 192 A C 2.183 179.902 177.584 0.225 0.000 1.163 192 A CA 1.434 53.611 52.037 0.234 0.000 0.646 192 A CB -0.530 18.540 19.000 0.116 0.000 0.806 192 A HN 0.589 nan 8.150 nan 0.000 0.448 193 V N -3.167 116.844 119.914 0.162 0.000 2.759 193 V HA -0.199 3.912 4.120 -0.015 0.000 0.256 193 V C 1.975 178.100 176.094 0.050 0.000 1.080 193 V CA 1.849 64.201 62.300 0.088 0.000 1.101 193 V CB -1.688 30.176 31.823 0.070 0.000 0.698 193 V HN 0.511 nan 8.190 nan 0.000 0.477 194 c N -0.082 118.558 118.600 0.067 0.000 2.522 194 c HA 0.208 4.770 4.570 -0.015 0.000 0.271 194 c C 1.768 175.703 174.090 -0.259 0.000 1.425 194 c CA 0.281 56.545 56.329 -0.109 0.000 1.751 194 c CB -1.799 40.625 42.510 -0.144 0.000 1.775 194 c HN 0.723 nan 8.230 nan 0.000 0.557 195 Y N 0.833 121.126 120.300 -0.012 0.000 2.607 195 Y HA 0.406 4.948 4.550 -0.014 0.000 0.266 195 Y C 1.513 177.393 175.900 -0.034 0.000 1.178 195 Y CA 0.497 58.586 58.100 -0.018 0.000 1.226 195 Y CB -0.512 37.948 38.460 0.000 0.000 1.144 195 Y HN 0.331 nan 8.280 nan 0.000 0.528 206 L N 5.127 125.918 121.223 -0.721 0.000 2.607 206 L HA 0.182 4.513 4.340 -0.015 0.000 0.228 206 L C -0.166 176.004 176.870 -1.166 0.000 1.123 206 L CA 0.409 54.719 54.840 -0.884 0.000 0.890 206 L CB -0.077 41.455 42.059 -0.878 0.000 1.103 206 L HN 0.518 nan 8.230 nan 0.000 0.468 207 Y N -1.191 118.410 120.300 -1.165 0.000 2.672 207 Y HA 0.201 4.742 4.550 -0.014 0.000 0.272 207 Y C 1.704 177.042 175.900 -0.936 0.000 1.055 207 Y CA -0.549 57.002 58.100 -0.915 0.000 1.151 207 Y CB 0.048 38.086 38.460 -0.702 0.000 1.190 207 Y HN 0.066 nan 8.280 nan 0.000 0.574 208 Q N 0.482 119.901 119.800 -0.636 0.000 2.049 208 Q HA -0.142 4.189 4.340 -0.015 0.000 0.198 208 Q C 2.347 178.273 176.000 -0.123 0.000 0.971 208 Q CA 2.268 57.968 55.803 -0.171 0.000 0.833 208 Q CB 0.178 28.915 28.738 -0.002 0.000 0.896 208 Q HN 0.528 nan 8.270 nan 0.000 0.434 209 T N -1.290 113.185 114.554 -0.131 0.000 2.904 209 T HA -0.118 4.224 4.350 -0.015 0.000 0.267 209 T C 1.232 175.866 174.700 -0.111 0.000 1.059 209 T CA 1.240 63.287 62.100 -0.090 0.000 1.137 209 T CB -0.286 68.545 68.868 -0.061 0.000 0.879 209 T HN 0.212 nan 8.240 nan 0.000 0.467 210 D N 1.897 122.205 120.400 -0.153 0.000 2.092 210 D HA -0.031 4.600 4.640 -0.015 0.000 0.193 210 D C 2.516 178.677 176.300 -0.231 0.000 0.994 210 D CA 1.732 55.559 54.000 -0.288 0.000 0.828 210 D CB -0.742 39.873 40.800 -0.307 0.000 0.963 210 D HN 0.593 nan 8.370 nan 0.000 0.450 211 A N 0.893 123.576 122.820 -0.229 0.000 1.877 211 A HA -0.035 4.276 4.320 -0.015 0.000 0.216 211 A C 2.271 179.806 177.584 -0.082 0.000 1.186 211 A CA 2.408 54.306 52.037 -0.232 0.000 0.620 211 A CB -0.653 18.067 19.000 -0.467 0.000 0.822 211 A HN 0.255 nan 8.150 nan 0.000 0.443 212 A N -1.533 121.239 122.820 -0.081 0.000 2.016 212 A HA 0.293 4.604 4.320 -0.015 0.000 0.217 212 A C 1.940 179.507 177.584 -0.029 0.000 1.162 212 A CA 1.707 53.715 52.037 -0.048 0.000 0.662 212 A CB -0.178 18.797 19.000 -0.041 0.000 0.812 212 A HN 0.385 nan 8.150 nan 0.000 0.450 213 V N -2.098 117.799 119.914 -0.029 0.000 3.054 213 V HA 0.196 4.307 4.120 -0.015 0.000 0.227 213 V C 2.645 178.753 176.094 0.023 0.000 1.252 213 V CA 0.893 63.189 62.300 -0.006 0.000 1.279 213 V CB -0.534 31.283 31.823 -0.009 0.000 1.118 213 V HN 0.412 nan 8.190 nan 0.000 0.504 214 A N 0.130 122.952 122.820 0.004 0.000 1.930 214 A HA 0.143 4.454 4.320 -0.015 0.000 0.215 214 A C 2.237 179.922 177.584 0.168 0.000 1.176 214 A CA 1.843 53.924 52.037 0.074 0.000 0.632 214 A CB -0.578 18.457 19.000 0.058 0.000 0.819 214 A HN 0.555 nan 8.150 nan 0.000 0.445 215 A N 0.366 123.234 122.820 0.080 0.000 1.872 215 A HA 0.058 4.369 4.320 -0.015 0.000 0.214 215 A C 0.174 177.916 177.584 0.263 0.000 1.187 215 A CA 1.592 53.776 52.037 0.245 0.000 0.614 215 A CB -1.540 17.639 19.000 0.298 0.000 0.826 215 A HN 0.422 nan 8.150 nan 0.000 0.442 216 P HA -0.154 nan 4.420 nan 0.000 0.216 216 P C 1.422 178.802 177.300 0.133 0.000 1.150 216 P CA 1.295 64.463 63.100 0.113 0.000 0.837 216 P CB -0.129 31.597 31.700 0.044 0.000 0.786 217 R N -1.845 118.738 120.500 0.138 0.000 2.075 217 R HA -0.092 4.239 4.340 -0.015 0.000 0.232 217 R C 2.298 178.692 176.300 0.157 0.000 1.126 217 R CA 1.169 57.342 56.100 0.121 0.000 0.963 217 R CB -1.095 29.270 30.300 0.108 0.000 0.858 217 R HN 0.213 nan 8.270 nan 0.000 0.435 218 F N 1.742 121.751 119.950 0.098 0.000 2.102 218 F HA -0.177 4.346 4.527 -0.008 0.000 0.298 218 F C 1.902 177.754 175.800 0.086 0.000 1.105 218 F CA 1.468 59.526 58.000 0.096 0.000 1.239 218 F CB -0.166 38.915 39.000 0.135 0.000 0.991 218 F HN -0.113 nan 8.300 nan 0.000 0.474 219 L N 0.021 121.384 121.223 0.234 0.000 2.027 219 L HA -0.238 4.093 4.340 -0.015 0.000 0.206 219 L C 2.662 179.566 176.870 0.056 0.000 1.074 219 L CA 1.858 56.776 54.840 0.129 0.000 0.745 219 L CB -1.058 41.127 42.059 0.210 0.000 0.898 219 L HN 0.300 nan 8.230 nan 0.000 0.433 220 Q N 0.322 120.190 119.800 0.113 0.000 2.096 220 Q HA -0.262 4.069 4.340 -0.015 0.000 0.204 220 Q C 2.244 178.274 176.000 0.050 0.000 0.982 220 Q CA 2.021 57.911 55.803 0.145 0.000 0.850 220 Q CB -0.113 28.684 28.738 0.098 0.000 0.901 220 Q HN 0.511 nan 8.270 nan 0.000 0.422 221 A N 1.570 124.373 122.820 -0.029 0.000 1.978 221 A HA -0.225 4.086 4.320 -0.015 0.000 0.220 221 A C 1.979 179.494 177.584 -0.115 0.000 1.170 221 A CA 1.777 53.768 52.037 -0.077 0.000 0.636 221 A CB -0.505 18.423 19.000 -0.120 0.000 0.810 221 A HN 0.564 nan 8.150 nan 0.000 0.448 222 R N -1.027 119.373 120.500 -0.167 0.000 2.237 222 R HA 0.278 4.609 4.340 -0.015 0.000 0.195 222 R C 1.657 177.912 176.300 -0.075 0.000 0.956 222 R CA 0.792 56.801 56.100 -0.151 0.000 1.029 222 R CB -0.514 29.645 30.300 -0.236 0.000 0.972 222 R HN 0.459 nan 8.270 nan 0.000 0.493 223 I N 1.906 122.453 120.570 -0.038 0.000 2.394 223 I HA -0.103 4.058 4.170 -0.015 0.000 0.251 223 I C 1.226 177.326 176.117 -0.029 0.000 1.136 223 I CA 1.393 62.660 61.300 -0.055 0.000 1.425 223 I CB -0.653 37.275 38.000 -0.120 0.000 1.079 223 I HN 0.444 nan 8.210 nan 0.000 0.425 224 G N 0.000 108.810 108.800 0.017 0.000 5.446 224 G HA2 0.000 3.951 3.960 -0.015 0.000 0.244 224 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 224 G CA 0.000 45.114 45.100 0.023 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925